7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

C18H15FN6O3 — CID 25139161

IUPAC7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CCC)cc4c3=O)cc21
InChIInChI=1S/C18H15FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h2,7-9H,3,5-6,10H2,1H3
InChIKeyMTWDPFUYJZHRIV-UHFFFAOYSA-N
MW382.36 g/mol
LogP0.88
Rot. Bonds4

About 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 25139161) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID25139161
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Name7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CCC)cc4c3=O)cc21
InChIInChI=1S/C18H15FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h2,7-9H,3,5-6,10H2,1H3
InChIKeyMTWDPFUYJZHRIV-UHFFFAOYSA-N
XLogP0.88
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 25139161) is 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CCC)cc4c3=O)cc21.
What is the InChIKey of 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is MTWDPFUYJZHRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h2,7-9H,3,5-6,10H2,1H3.
What are the key properties of 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 382.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 25139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).